tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate

C20H26F2N2O5 — CID 59168018

IUPACtert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H]([C@H]2OC(=O)N[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26F2N2O5/c1-20(2,3)29-19(26)24-10-14(27-4)9-16(24)17-15(23-18(25)28-17)7-11-5-12(21)8-13(22)6-11/h5-6,8,14-17H,7,9-10H2,1-4H3,(H,23,25)/t14-,15+,16-,17+/m1/s1
InChIKeyZJXMMLIKUQEZNR-TWMKSMIVSA-N
MW412.43 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 59168018) has the molecular formula C20H26F2N2O5 and a molecular weight of 412.43 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID59168018
Molecular FormulaC20H26F2N2O5
Molecular Weight412.43 g/mol
Exact Mass412.18
IUPAC Nametert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H]([C@H]2OC(=O)N[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26F2N2O5/c1-20(2,3)29-19(26)24-10-14(27-4)9-16(24)17-15(23-18(25)28-17)7-11-5-12(21)8-13(22)6-11/h5-6,8,14-17H,7,9-10H2,1-4H3,(H,23,25)/t14-,15+,16-,17+/m1/s1
InChIKeyZJXMMLIKUQEZNR-TWMKSMIVSA-N
XLogP3.01
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4R)-2-[(4S,5R)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 159798871
tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-(3,3-dimethyl-2-oxobutoxy)pyrrolidine-1-carboxylate
CID 68817555
tert-butyl (2R,5R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-5-hydroxypiperidine-1-carboxylate
CID 86615389
tert-butyl (2R,4R)-2-[(4S,5S)-3-acetyl-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidin-5-yl]-4-[3-(3-methylbutyl)phenoxy]pyrrolidine-1-carboxylate
CID 68814974
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66697682
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
tert-butyl (1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 70641793
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate (CID 59168018) is tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@H]([C@H]2OC(=O)N[C@H]2Cc2cc(F)cc(F)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is ZJXMMLIKUQEZNR-TWMKSMIVSA-N. The full InChI is InChI=1S/C20H26F2N2O5/c1-20(2,3)29-19(26)24-10-14(27-4)9-16(24)17-15(23-18(25)28-17)7-11-5-12(21)8-13(22)6-11/h5-6,8,14-17H,7,9-10H2,1-4H3,(H,23,25)/t14-,15+,16-,17+/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 412.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59168018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).